Quantum chemical calculations have been performed on B3 ring stabilized Y-Y interaction (Y = Be, Mg, Ca) to understand the possibility of binuclear sandwich type complex formation. Calculations indicate single reference character of the studied systems. The complexes have been found to be stable towards dissociation into different fragments. Thermodynamic consideration also indicates the favourability of their formation. Increase in aromaticity of the parent B3 ring upon complexation is observed which is expected to provide extra stability to the complexes.

Attachment of one electron to 1,2-diBeX-benzene and 1,2-diZnX-benzene derivatives leads to the formation of stronger Be-Be and Zn-Zn interaction. This is reflected in the dramatic shortening of the Be-Be and Zn-Zn distance. The formation of these 2-center-1-electron bonds have also been confirmed by topological survey of electron density using quantum theory of atoms in molecules and electron localization function. The formation of these bonds is expected to render stability to these radical anions. These radical anions are stable towards electron detachment and computed bond dissociation energy values are also significant.

Quantum chemical calculations have been carried out to investigate the hydrogen storage capacity of Be2(NLi)2 cluster which contains ultra-short beryllium-beryllium distance. Calculations reveal that the cluster can take up to 6 H2 molecules reaching a maximum gravimetric density of 16.6 wt%. All the H2 binds at the Li atom with a moderate binding energy which is required for reversible storage of H2. Symmetry adapted perturbation analysis reveals significant contribution of electrostatic and induction and very minor contribution of dispersion towards the total interaction energy. The interaction between the H2 and Li centre is found to possess significant covalency. Molecular dynamics simulations reveal that the H2 molecules are strongly bound at 77K and get slowly released at elevated temperature.